MMsINC Database Search


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MMsINC code: MMs00845785

Type: Neutral
Formula: C₁₃H₂₁NO₂S

SMILES:

S(=O)(=O)(NC(C)(C)C)c1ccc(cc1)C(C)C

InChI:

InChI=1/C13H21NO2S/c1-10(2)11-6-8-12(9-7-11)17(15,16)14-13(3,4)5/h6-10,14H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4313 kcal/mol

Physical Properties
Molecular Weight: 255.382 g/mol	logS: -3.70885	SlogP: 2.8868	Reactive groups: 0

Topological Properties
Globularity: 0.132366	Sterimol/B1: 3.67851	Sterimol/B2: 3.83603	Sterimol/B3: 4.09142
Sterimol/B4: 4.49477	Sterimol/L: 13.5463

Surface and Volume Properties
Accessible surface: 473.055	Positive charged surface: 296.205	Negative charged surface: 176.85	Volume: 251.75
Hydrophobic surface: 315.948	Hydrophilic surface: 157.107

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.